2E1
  Mrv0541 02241213062D          

 25 27  0  0  0  0            999 V2000
    0.9888    1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    0.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    1.7538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -1.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -1.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -1.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263   -0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    0.9177    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -0.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -2.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06958

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC(=O)C1=NNC(=C1N1CCNCC1)C1=CC(Cl)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20ClN5O3/c1-2-19-16(25)14-15(22-5-3-18-4-6-22)13(20-21-14)9-7-10(17)12(24)8-11(9)23/h7-8,18,23-24H,2-6H2,1H3,(H,19,25)(H,20,21)

> <INCHI_KEY>
SORAKBHHTGVZCS-UHFFFAOYSA-N

> <FORMULA>
C16H20ClN5O3

> <MOLECULAR_WEIGHT>
365.815

> <EXACT_MASS>
365.125467238

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8668624594736832

> <JCHEM_AVERAGE_POLARIZABILITY>
37.113358017625856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(piperazin-1-yl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
0.2690600976730452

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.481857879423625

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.910648232991633

> <JCHEM_PKA_STRONGEST_BASIC>
8.720882573320075

> <JCHEM_POLAR_SURFACE_AREA>
113.51000000000002

> <JCHEM_REFRACTIVITY>
97.06139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06958

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE

$$$$